6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 537599
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,27)9-8-15-5-3-6-16(11-15)20(26)24-10-4-7-17(13-24)18-12-19(25)23-14-22-18/h3,5-6,11-12,14,17,27H,4,7-10,13H2,1-2H3,(H,22,23,25)
• InChIKey: VMGHPCLLMKRNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8586287
• LogD (pH = 7.4): 2.858611
• Log P: 2.8586316
• Molar Refractivity: 105.3511 cm^3
• Polarizability: 39.803867 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.21
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5